4'-(3,4-dihydropyrimido[1,2-a]benzimidazole-10(2H)-yl-methyl)biphenyl-2-carbonitrile hydrobromide

ID: ALA4466855

Chembl Id: CHEMBL4466855

PubChem CID: 155532038

Max Phase: Preclinical

Molecular Formula: C24H21BrN4

Molecular Weight: 364.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCN3c3ccccc32)cc1

Standard InChI:  InChI=1S/C24H20N4.BrH/c25-16-20-6-1-2-7-21(20)19-12-10-18(11-13-19)17-28-23-9-4-3-8-22(23)27-15-5-14-26-24(27)28;/h1-4,6-13H,5,14-15,17H2;1H

Standard InChI Key:  XPQFQYWKEKXYTE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.45

Molecular Weight (Monoisotopic): 364.1688

AlogP: 4.81

#Rotatable Bonds: 3

Polar Surface Area: 42.63

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.46

CX LogP: 4.84

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.11

References

1. Babkov DA, Zhukowskaya ON, Borisov AV, Babkova VA, Sokolova EV, Brigadirova AA, Litvinov RA, Kolodina AA, Morkovnik AS, Sochnev VS, Borodkin GS, Spasov AA..  (2019)  Towards multi-target antidiabetic agents: Discovery of biphenyl-benzimidazole conjugates as AMPK activators.,  29  (17): [PMID:31358465] [10.1016/j.bmcl.2019.07.035]

Source

Source(1):

• Scientific Literature